N-(2-methoxyphenyl)-2-{3-[3-(pyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 314222
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: n1n(CC(=O)Nc2c(OC)cccc2)ccc1c1cc(c2nccnc2)ccc1
• Canonical SMILES: COc1ccccc1NC(=O)Cn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C22H19N5O2/c1-29-21-8-3-2-7-19(21)25-22(28)15-27-12-9-18(26-27)16-5-4-6-17(13-16)20-14-23-10-11-24-20/h2-14H,15H2,1H3,(H,25,28)
• InChIKey: NOHNVLMISFKXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyphenyl)-2-{3-[3-(pyrazin-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-methoxyphenyl)-2-{3-[3-(pyrazin-2-yl)phenyl]pyrazol-1-yl}acetamide
• Synonyms: N-(2-methoxyphenyl)-2-{3-[3-(2-pyrazinyl)phenyl]-1H-pyrazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.857026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.786429
• LogD (pH = 7.4): 2.7865107
• Log P: 2.7865264
• Molar Refractivity: 121.0011 cm^3
• Polarizability: 44.268475 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -4.1
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6